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[Silvio a Beccara <abeccara@science.unitn.it>]

Dear Ichiro,

as far as I know, you can study the thermal expansion of inorganic crystals 
with ABINIT by using the quasi-harmonic theory. For that you need 
eigenvectors and eigenfrequencies of the system you are studying, i.e. you 
have to use ABINIT and IFC to get force constants and eigenvectors as a 
function of volume.

A reference on how to use these "ingredients" can be:

S. Narasimhan, S. de Gironcoli, PRB 2002, Vol 65, Iss 6, art. no. 064302

The article treats copper, but I think it can be a good starting point.

Best wishes

Silvio a Beccara - University of Trento, Italy



| Dear All,
|
| I am a new user of ABINIT.
|
| I would like to know if ABINIT can use calculate thermal expansion for
| inorganic crystals.
| If it is possible, could you supply me a very simple example or a
| reference?
|
| Thanks for any help,
|
| Ichiro Nagano
|
| Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd.
| 8-1, Sachiura, 1-Chome, Kanazawa-ku, Yokohama, 236-8515, Japan
| Ichiro Nagano
| e-mail: <nagano@atrc.mhi.co.jp>
| TEL: + 81 (45) 771-1222
| FAX: + 81 (45) 771-3879